Dear Juliana, In principle at Gamma the acoustic sum rules should only affect the 3 acoustic modes, setting them to 0, and leave the other modes close to their values ( ~< 1/0.1 cm-1).
If you are experiencing huge change in the wavenumber, it may probably be a sign of under converged calculations. Hard to say though w/o inputs/outputs. HTH, Lorenzo ******************************** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ > Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec > <j.mor...@keele.ac.uk> ha scritto: > > Hello. > > I have a question regarding the 'asr' feature in dynmat.x. I am computing > Raman spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' > give different frequencies but similar amplitude for Raman. And asr='crystal' > seems to be in better agreement with experiments. How to decide which one to > use? > > Thank you, > > Juliana Morbec > Lecturer in Physics > Keele University, UK > ---------- > Please consider the environment before printing this email.This email and its > contents may be legally privileged and /or confidential.If it has come to you > in error you should not copy or show it to anyone; nor should you take any > action based on it, other than to reply to the sender to notify them of the > error immediately and to then delete the email from your inbox and deleted > items. Keele University staff and students are required to abide by the > University's IT Policies when sending and receiving email. Keele University > email is hosted by a cloud provider and may be stored outside of the UK. > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users>
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
